1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide

C22H22F4N4O4S — CID 66730670

IUPAC1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(S(=O)(=O)NC(CF)CF)cn2)n(C2CCC2)c2cc(OC(F)F)ccc12
InChIInChI=1S/C22H22F4N4O4S/c23-9-12(10-24)29-35(32,33)15-5-7-17(28-11-15)20-19(21(27)31)16-6-4-14(34-22(25)26)8-18(16)30(20)13-2-1-3-13/h4-8,11-13,22,29H,1-3,9-10H2,(H2,27,31)
InChIKeyYJXRZJROTAZGLC-UHFFFAOYSA-N
MW514.50 g/mol
LogP3.71
Rot. Bonds10

About 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide

1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide (PubChem CID 66730670) has the molecular formula C22H22F4N4O4S and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide
PubChem CID66730670
Molecular FormulaC22H22F4N4O4S
Molecular Weight514.50 g/mol
Exact Mass514.13
IUPAC Name1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(S(=O)(=O)NC(CF)CF)cn2)n(C2CCC2)c2cc(OC(F)F)ccc12
InChIInChI=1S/C22H22F4N4O4S/c23-9-12(10-24)29-35(32,33)15-5-7-17(28-11-15)20-19(21(27)31)16-6-4-14(34-22(25)26)8-18(16)30(20)13-2-1-3-13/h4-8,11-13,22,29H,1-3,9-10H2,(H2,27,31)
InChIKeyYJXRZJROTAZGLC-UHFFFAOYSA-N
XLogP3.71
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide?
The IUPAC name of 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide (CID 66730670) is 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide.
What is the SMILES notation for 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide?
The canonical SMILES for 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide is NC(=O)c1c(-c2ccc(S(=O)(=O)NC(CF)CF)cn2)n(C2CCC2)c2cc(OC(F)F)ccc12.
What is the InChIKey of 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide?
The InChIKey is YJXRZJROTAZGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O4S/c23-9-12(10-24)29-35(32,33)15-5-7-17(28-11-15)20-19(21(27)31)16-6-4-14(34-22(25)26)8-18(16)30(20)13-2-1-3-13/h4-8,11-13,22,29H,1-3,9-10H2,(H2,27,31).
What are the key properties of 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide?
1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(difluoromethoxy)-2-[5-(1,3-difluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-3-carboxamide is sourced from PubChem (CID 66730670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).